| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)CN2C[C@@H](CC2=O)C(=O)NNC(=S)NC(=O)Cc3cccc4c3cccc4 |
| Molar mass | 460.15691 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.51657 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.491364 |
| InChI | InChI=1/C25H24N4O3S/c30-22(13-19-11-6-10-18-9-4-5-12-21(18)19)26-25(33)28-27-24(32)20-14-23(31)29(16-20)15-17-7-2-1-3-8-17/h1-12,20H,13-16H2,(H,27,32)(H2,26,28,30,33)/t20-/m1/s1/f/h26-28H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1800.125869 |
| Input SMILES | S=C(NC(=O)Cc1cccc2c1cccc2)NNC(=O)[C@H]1CN(C(=O)C1)Cc1ccccc1 |
| Number of orbitals | 547 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C25H24N4O3S/c30-22(13-19-11-6-10-18-9-4-5-12-21(18)19)26-25(33)28-27-24(32)20-14-23(31)29(16-20)15-17-7-2-1-3-8-17/h1-12,20H,13-16H2,(H,27,32)(H2,26,28,30,33)/t20-/m1/s1 |
| Total Energy | -1800.098468 |
| Entropy | 3.221399D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1800.097524 |
| Standard InChI Key | InChIKey=ZDRHTBYNBPNGLB-HXUWFJFHSA-N |
| Final Isomeric SMILES | O=C(CC1=CC=C[C]2C=CC=C[C]12)NC(=S)NNC(=O)[C@H]3CN(C[C]4[CH][CH][CH][CH][CH]4)C(=O)C3 |
| SMILES | S=C(NC(=O)C[C]1=[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)NNC(=O)[C@H]1CN(C(=O)C1)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1800.19357 |
| Thermal correction to Energy | 0.518765 |
| Thermal correction to Enthalpy | 0.519709 |
| Thermal correction to Gibbs energy | 0.423663 |
