| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)N2[C@H](N[NH2+]N2)SCC(=O)N[C@@H](CC3=c4ccccc4=[NH+]C3)C(=O)[O-] |
| Molar mass | 455.18654 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.65043 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.522268 |
| InChI | InChI=1/C22H27N6O3S/c1-13-7-8-19(14(2)9-13)28-22(25-26-27-28)32-12-20(29)24-18(21(30)31)10-15-11-23-17-6-4-3-5-16(15)17/h3-9,18,22-23,25,27H,10-12,26H2,1-2H3,(H,24,29)/t18-,22-/m0/s1/f/h24H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1796.761117 |
| Input SMILES | O=C(N[C@H](C(=O)[O-])CC1=c2ccccc2=[NH+]C1)CS[C@H]1N[NH2+]NN1c1ccc(cc1C)C |
| Number of orbitals | 538 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C22H27N6O3S/c1-13-7-8-19(14(2)9-13)28-22(25-26-27-28)32-12-20(29)24-18(21(30)31)10-15-11-23-17-6-4-3-5-16(15)17/h3-9,18,22-23,25,27H,10-12,26H2,1-2H3,(H,24,29)/t18-,22-/m0/s1 |
| Total Energy | -1796.732653 |
| Entropy | 3.184504D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1796.731709 |
| Standard InChI Key | InChIKey=UARINSVGFFXCKS-AVRDEDQJSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([C](C)[CH]1)N2N[NH2]N[C@@H]2SCC(=O)N[C@@H](CC3=C4C=CC=C[C]4NC3)C([O])=O |
| SMILES | O=[C]([O])[C@H](CC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)[NH][C](=O)CS[C@H]1N[NH2]N[N@]1[C]1[CH][CH][C]([CH][C]1C)C |
| Gibbs energy | -1796.826655 |
| Thermal correction to Energy | 0.550731 |
| Thermal correction to Enthalpy | 0.551675 |
| Thermal correction to Gibbs energy | 0.456729 |
