| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCc1ccc(cc1)c2cc(c3ccccc3n2)C(=O)NNC(=O)NC45CC6CC(C4)CC(C6)C5 |
| Molar mass | 482.26818 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.81017 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.641091 |
| InChI | InChI=1/C30H34N4O2/c1-2-5-19-8-10-23(11-9-19)27-15-25(24-6-3-4-7-26(24)31-27)28(35)33-34-29(36)32-30-16-20-12-21(17-30)14-22(13-20)18-30/h3-4,6-11,15,20-22H,2,5,12-14,16-18H2,1H3,(H,33,35)(H2,32,34,36)/t20-,21+,22-,30-/f/h32-34H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1522.80287 |
| Input SMILES | CCCc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NNC(=O)NC12CC3CC(C2)CC(C1)C3 |
| Number of orbitals | 608 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C30H34N4O2/c1-2-5-19-8-10-23(11-9-19)27-15-25(24-6-3-4-7-26(24)31-27)28(35)33-34-29(36)32-30-16-20-12-21(17-30)14-22(13-20)18-30/h3-4,6-11,15,20-22H,2,5,12-14,16-18H2,1H3,(H,33,35)(H2,32,34,36)/t20-,21+,22-,30- |
| Total Energy | -1522.77417 |
| Entropy | 3.150964D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1522.773226 |
| Standard InChI Key | InChIKey=FRTSJNLFOMNMDB-LRCVZRIPSA-N |
| Final Isomeric SMILES | CCCc1ccc(cc1)c2cc(C(=O)NNC(=O)NC34CC5CC(CC(C5)C3)C4)c6ccccc6n2 |
| SMILES | CCCc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NNC(=O)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3 |
| Gibbs energy | -1522.867172 |
| Thermal correction to Energy | 0.669791 |
| Thermal correction to Enthalpy | 0.670735 |
| Thermal correction to Gibbs energy | 0.576789 |
