| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)NC(=O)c2nnc(s2)C(=O)N3CCC(CC3)CC(=O)NCC[C@@H](C)[NH+]4CCCC4 |
| Molar mass | 513.26479 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.442 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.672495 |
| InChI | InChI=1/C26H37N6O3S/c1-18-5-7-21(8-6-18)28-23(34)24-29-30-25(36-24)26(35)32-15-10-20(11-16-32)17-22(33)27-12-9-19(2)31-13-3-4-14-31/h5-8,19-20,31H,3-4,9-17H2,1-2H3,(H,27,33)(H,28,34)/t19-/m1/s1/f/h27-28H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -1954.079887 |
| Input SMILES | C[C@@H]([NH+]1CCCC1)CCNC(=O)CC1CCN(CC1)C(=O)c1nnc(s1)C(=O)Nc1ccc(cc1)C |
| Number of orbitals | 618 |
| Number of virtual orbitals | 481 |
| Standard InChI | InChI=1S/C26H37N6O3S/c1-18-5-7-21(8-6-18)28-23(34)24-29-30-25(36-24)26(35)32-15-10-20(11-16-32)17-22(33)27-12-9-19(2)31-13-3-4-14-31/h5-8,19-20,31H,3-4,9-17H2,1-2H3,(H,27,33)(H,28,34)/t19-/m1/s1 |
| Total Energy | -1954.046281 |
| Entropy | 3.703673D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1954.045337 |
| Standard InChI Key | InChIKey=ZNNUIRMSFAFRQB-LJQANCHMSA-N |
| Final Isomeric SMILES | C[C@H](CCNC(=O)CC1CCN(CC1)C(=O)c2sc(nn2)C(=O)Nc3ccc(C)cc3)[NH]4CCCC4 |
| SMILES | C[C@@H]([NH]1CCCC1)CCNC(=O)CC1CCN(CC1)C(=O)c1nnc(s1)C(=O)Nc1ccc(cc1)C |
| Gibbs energy | -1954.155762 |
| Thermal correction to Energy | 0.706101 |
| Thermal correction to Enthalpy | 0.707045 |
| Thermal correction to Gibbs energy | 0.59662 |
