| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)N2C(=O)[C@@H]3[C@H](N[C@@]4([C@@H]3C2=O)c5ccccc5NC4=O)CC6=c7ccccc7=[NH+]C6 |
| Molar mass | 477.19267 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.75627 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.528081 |
| InChI | InChI=1/C29H26N4O3/c1-16-10-12-18(13-11-16)33-26(34)24-23(14-17-15-30-21-8-4-2-6-19(17)21)32-29(25(24)27(33)35)20-7-3-5-9-22(20)31-28(29)36/h2-13,21,23-25,30,32H,14-15H2,1H3,(H,31,36)/t21-,23-,24-,25+,29-/m1/s1/f/h31H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1554.468722 |
| Input SMILES | Cc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2CC2=c3ccccc3=[NH+]C2)C(=O)Nc2c1cccc2 |
| Number of orbitals | 590 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C29H26N4O3/c1-16-10-12-18(13-11-16)33-26(34)24-23(14-17-15-30-21-8-4-2-6-19(17)21)32-29(25(24)27(33)35)20-7-3-5-9-22(20)31-28(29)36/h2-13,21,23-25,30,32H,14-15H2,1H3,(H,31,36)/t21-,23-,24-,25+,29-/m1/s1 |
| Total Energy | -1554.44135 |
| Entropy | 3.050277D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1554.440406 |
| Standard InChI Key | InChIKey=UCTVBVMZELTWCC-JNLZIMPLSA-N |
| Final Isomeric SMILES | Cc1ccc(cc1)N2C(=O)[C@@H]3[C@@H](CC4=C5C=CC=C[C@H]5NC4)N[C@]6([C@@H]3C2=O)C(=O)Nc7ccccc67 |
| SMILES | Cc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2CC2=C3C=CC=C[C@H]3NC2)C(=O)Nc2c1cccc2 |
| Gibbs energy | -1554.53135 |
| Thermal correction to Energy | 0.555453 |
| Thermal correction to Enthalpy | 0.556397 |
| Thermal correction to Gibbs energy | 0.465453 |
