| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)C2=C[C@H](N=N2)[C@@H]3NN[C@@H](N3N)SCC(=O)Nc4cccc5c4cccc5 |
| Molar mass | 459.18413 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.05589 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.503887 |
| InChI | InChI=1/C24H25N7OS/c1-15-9-11-17(12-10-15)20-13-21(28-27-20)23-29-30-24(31(23)25)33-14-22(32)26-19-8-4-6-16-5-2-3-7-18(16)19/h2-13,21,23-24,29-30H,14,25H2,1H3,(H,26,32)/t21-,23+,24-/m0/s1/f/h26H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1776.279667 |
| Input SMILES | O=C(Nc1cccc2c1cccc2)CS[C@H]1NN[C@H](N1N)[C@H]1N=NC(=C1)c1ccc(cc1)C |
| Number of orbitals | 549 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C24H25N7OS/c1-15-9-11-17(12-10-15)20-13-21(28-27-20)23-29-30-24(31(23)25)33-14-22(32)26-19-8-4-6-16-5-2-3-7-18(16)19/h2-13,21,23-24,29-30H,14,25H2,1H3,(H,26,32)/t21-,23+,24-/m0/s1 |
| Total Energy | -1776.252012 |
| Entropy | 3.204997D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1776.251068 |
| Standard InChI Key | InChIKey=QTXTVETXQFBEJQ-QTJGBDASSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)C2=C[C@H](N=N2)[C@@H]3NN[C@H](SCC(=O)NC4=CC=C[C]5C=CC=C[C]45)N3N |
| SMILES | O=C(N[C]1=[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)CS[C@H]1NN[C@H](N1N)[C@H]1N=NC(=C1)[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1776.346625 |
| Thermal correction to Energy | 0.531542 |
| Thermal correction to Enthalpy | 0.532486 |
| Thermal correction to Gibbs energy | 0.436929 |
