| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CC(CC([NH2+]1)(C)C)NC(=O)CSc2nc([nH]n2)N/N=C/c3cc(ccc3OC)OC)C |
| Molar mass | 476.24439 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.42894 |
| Number of basis functions | 567 |
| Zero Point Vibrational Energy | 0.608954 |
| InChI | InChI=1/C22H34N7O3S/c1-21(2)10-15(11-22(3,4)29-21)24-18(30)13-33-20-25-19(27-28-20)26-23-12-14-9-16(31-5)7-8-17(14)32-6/h7-9,12,15H,10-11,13,29H2,1-6H3,(H,24,30)(H2,25,26,27,28)/b23-12+/f/h24,26-27H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1855.261131 |
| Input SMILES | COc1ccc(cc1/C=N/Nc1[nH]nc(n1)SCC(=O)NC1CC(C)(C)[NH2+]C(C1)(C)C)OC |
| Number of orbitals | 567 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C22H34N7O3S/c1-21(2)10-15(11-22(3,4)29-21)24-18(30)13-33-20-25-19(27-28-20)26-23-12-14-9-16(31-5)7-8-17(14)32-6/h7-9,12,15H,10-11,13,29H2,1-6H3,(H,24,30)(H2,25,26,27,28)/b23-12+ |
| Total Energy | -1855.227923 |
| Entropy | 3.529733D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1855.226979 |
| Standard InChI Key | InChIKey=OVTMTQUNEWZCDJ-FSJBWODESA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C](OC)[C]([CH]1)\C=N\N[C]2[N][C]([N]N2)SCC(=O)NC3CC(C)(C)[NH2]C(C)(C)C3 |
| SMILES | CO[C]1[CH][CH][C]([CH][C]1/C=N/N[C]1[N][C]([N]N1)SCC(=O)NC1CC(C)(C)[NH2]C(C1)(C)C)OC |
| Gibbs energy | -1855.332218 |
| Thermal correction to Energy | 0.642162 |
| Thermal correction to Enthalpy | 0.643106 |
| Thermal correction to Gibbs energy | 0.537867 |
