| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@H]2Nc3ccccc3-c4n2c(nn4)SCC(=O)NCCC5[NH+]=c6ccccc6=[NH+]5 |
| Molar mass | 497.19978 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 4.64059 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.551322 |
| InChI | InChI=1/C27H33N7OS/c1-17-10-12-18(13-11-17)25-31-20-7-3-2-6-19(20)26-32-33-27(34(25)26)36-16-24(35)28-15-14-23-29-21-8-4-5-9-22(21)30-23/h2-13,21-23,25-27,29-33H,14-16H2,1H3,(H,28,35)/t21-,22+,23+,25-,26-,27-/m0/s1/f/h28H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1890.610073 |
| Input SMILES | O=C(CSc1nnc2n1[C@H](Nc1c2cccc1)c1ccc(cc1)C)NCCC1[NH+]=c2c(=[NH+]1)cccc2 |
| Number of orbitals | 598 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C27H33N7OS/c1-17-10-12-18(13-11-17)25-31-20-7-3-2-6-19(20)26-32-33-27(34(25)26)36-16-24(35)28-15-14-23-29-21-8-4-5-9-22(21)30-23/h2-13,21-23,25-27,29-33H,14-16H2,1H3,(H,28,35)/t21-,22+,23+,25-,26-,27-/m0/s1 |
| Total Energy | -1890.581642 |
| Entropy | 3.058226D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1890.580698 |
| Standard InChI Key | InChIKey=AZSBAEXOHNHRLB-MQCODARXSA-N |
| Final Isomeric SMILES | Cc1ccc(cc1)[C@H]2Nc3ccccc3[C@H]4NN[C@H](SCC(=O)NCC[C@@H]5N[C@H]6C=CC=C[C@H]6N5)N24 |
| SMILES | O=C(CS[C@H]1NN[C@H]2N1[C@H](Nc1c2cccc1)c1ccc(cc1)C)NCC[C@@H]1N[C@@H]2[C@H](N1)C=CC=C2 |
| Gibbs energy | -1890.671879 |
| Thermal correction to Energy | 0.579753 |
| Thermal correction to Enthalpy | 0.580698 |
| Thermal correction to Gibbs energy | 0.489516 |
