| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H]1C(=C(NC(=O)N1)CN2CC[NH+](CC2)Cc3[nH]c(=O)c4c5c(sc4n3)CCCC5)C(=O)OCC |
| Molar mass | 515.24405 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.39113 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.649378 |
| InChI | InChI=1/C25H37N6O4S/c1-3-16-21(24(33)35-4-2)17(27-25(34)26-16)13-30-9-11-31(12-10-30)14-19-28-22(32)20-15-7-5-6-8-18(15)36-23(20)29-19/h16,20,23,31H,3-14H2,1-2H3,(H2,26,27,34)(H,28,29,32)/t16-,20+,23+/m1/s1/f/h26-28H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -1989.963518 |
| Input SMILES | CCOC(=O)C1=C(CN2CC[NH+](CC2)Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)NC(=O)N[C@@H]1CC |
| Number of orbitals | 614 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C25H37N6O4S/c1-3-16-21(24(33)35-4-2)17(27-25(34)26-16)13-30-9-11-31(12-10-30)14-19-28-22(32)20-15-7-5-6-8-18(15)36-23(20)29-19/h16,20,23,31H,3-14H2,1-2H3,(H2,26,27,34)(H,28,29,32)/t16-,20+,23+/m1/s1 |
| Total Energy | -1989.931063 |
| Entropy | 3.419051D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1989.930119 |
| Standard InChI Key | InChIKey=YVJJXHZABWYSLL-CGYQNGNCSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(CN2CC[NH](CC2)CC3=N[C@H]4SC5=C(CCCC5)[C@H]4C(=O)N3)NC(=O)N[C@@H]1CC |
| SMILES | CCOC(=O)C1=C(CN2CC[NH](CC2)CC2=N[C@@H]3[C@H](C(=O)N2)C2=C(S3)CCCC2)NC(=O)N[C@@H]1CC |
| Gibbs energy | -1990.032058 |
| Thermal correction to Energy | 0.681833 |
| Thermal correction to Enthalpy | 0.682777 |
| Thermal correction to Gibbs energy | 0.580838 |
