| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc2c1NC(=O)[C@@]23[C@H]4[C@@H]([C@@H](N3)CC5=c6ccccc6=[NH+]C5)C(=O)N(C4=O)c7ccccc7 |
| Molar mass | 477.19267 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.88008 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.528416 |
| InChI | InChI=1/C29H26N4O3/c1-16-8-7-12-20-25(16)31-28(36)29(20)24-23(26(34)33(27(24)35)18-9-3-2-4-10-18)22(32-29)14-17-15-30-21-13-6-5-11-19(17)21/h2-13,21-24,30,32H,14-15H2,1H3,(H,31,36)/t21-,22+,23-,24+,29+/m1/s1/f/h31H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1554.46583 |
| Input SMILES | O=C1N(c2ccccc2)C(=O)[C@@H]2[C@H]1[C@H](CC1=c3ccccc3=[NH+]C1)N[C@@]12C(=O)Nc2c1cccc2C |
| Number of orbitals | 590 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C29H26N4O3/c1-16-8-7-12-20-25(16)31-28(36)29(20)24-23(26(34)33(27(24)35)18-9-3-2-4-10-18)22(32-29)14-17-15-30-21-13-6-5-11-19(17)21/h2-13,21-24,30,32H,14-15H2,1H3,(H,31,36)/t21-,22+,23-,24+,29+/m1/s1 |
| Total Energy | -1554.438683 |
| Entropy | 2.971122D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1554.437738 |
| Standard InChI Key | InChIKey=QVJZTKOCQWLLNZ-UJMCZSCZSA-N |
| Final Isomeric SMILES | Cc1cccc2c1NC(=O)[C@]23N[C@@H](CC4=C5C=CC=C[C@H]5NC4)[C@@H]6[C@H]3C(=O)N(C6=O)c7ccccc7 |
| SMILES | O=C1N(c2ccccc2)C(=O)[C@@H]2[C@H]1[C@H](CC1=C3C=CC=C[C@H]3NC1)N[C@@]12C(=O)Nc2c1cccc2C |
| Gibbs energy | -1554.526322 |
| Thermal correction to Energy | 0.555564 |
| Thermal correction to Enthalpy | 0.556508 |
| Thermal correction to Gibbs energy | 0.467925 |
