| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@H]2CC(=NN2C3=NC(=O)[C@H](S3)CC(=O)Nc4cccc(c4)C(=O)[O-])c5cccs5 |
| Molar mass | 517.10042 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.24879 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.461785 |
| InChI | InChI=1/C26H21N4O4S2/c1-15-7-9-16(10-8-15)20-13-19(21-6-3-11-35-21)29-30(20)26-28-24(32)22(36-26)14-23(31)27-18-5-2-4-17(12-18)25(33)34/h2-12,20,22H,13-14H2,1H3,(H,27,31)/t20-,22-/m1/s1/f/h27H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2308.66323 |
| Input SMILES | O=C(C[C@H]1SC(=NC1=O)N1N=C(C[C@@H]1c1ccc(cc1)C)c1cccs1)Nc1cccc(c1)C(=O)[O-] |
| Number of orbitals | 590 |
| Number of virtual orbitals | 455 |
| Standard InChI | InChI=1S/C26H21N4O4S2/c1-15-7-9-16(10-8-15)20-13-19(21-6-3-11-35-21)29-30(20)26-28-24(32)22(36-26)14-23(31)27-18-5-2-4-17(12-18)25(33)34/h2-12,20,22H,13-14H2,1H3,(H,27,31)/t20-,22-/m1/s1 |
| Total Energy | -2308.632903 |
| Entropy | 3.449975D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2308.631958 |
| Standard InChI Key | InChIKey=DEJBFCVUUMQFIW-IFMALSPDSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@H]2CC(=NN2[C]3[N]C(=O)[C@@H](CC(=O)N[C]4[CH][CH][CH][C]([CH]4)C([O])=O)S3)c5sccc5 |
| SMILES | O=C(C[C@H]1S[C]([N]C1=O)N1N=C(C[C@@H]1[C]1[CH][CH][C]([CH][CH]1)C)C1=[CH][CH]=[CH]S1)N[C]1[CH][CH][CH][C]([CH]1)[C]([O])=O |
| Gibbs energy | -2308.734819 |
| Thermal correction to Energy | 0.492113 |
| Thermal correction to Enthalpy | 0.493057 |
| Thermal correction to Gibbs energy | 0.390196 |
