| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCn1c(nnc1SCC(=O)Nc2ccc(cc2C)[N+](=O)[O-])[C@H](C(C)C)NC(=O)c3ccc(cc3)C |
| Molar mass | 510.20493 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.64637 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.574174 |
| InChI | InChI=1/C25H30N6O4S/c1-6-30-23(22(15(2)3)27-24(33)18-9-7-16(4)8-10-18)28-29-25(30)36-14-21(32)26-20-12-11-19(31(34)35)13-17(20)5/h7-13,15,22H,6,14H2,1-5H3,(H,26,32)(H,27,33)/t22-/m0/s1/f/h26-27H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1987.179362 |
| Input SMILES | CCn1c(SCC(=O)Nc2ccc(cc2C)[N+](=O)[O-])nnc1[C@H](C(C)C)NC(=O)c1ccc(cc1)C |
| Number of orbitals | 604 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C25H30N6O4S/c1-6-30-23(22(15(2)3)27-24(33)18-9-7-16(4)8-10-18)28-29-25(30)36-14-21(32)26-20-12-11-19(31(34)35)13-17(20)5/h7-13,15,22H,6,14H2,1-5H3,(H,26,32)(H,27,33)/t22-/m0/s1 |
| Total Energy | -1987.144842 |
| Entropy | 3.719839D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1987.143898 |
| Standard InChI Key | InChIKey=UIWUOPKSRCJKIE-QFIPXVFZSA-N |
| Final Isomeric SMILES | CCN1[C]([N][N][C]1[C@@H](NC(=O)[C]2[CH][CH][C](C)[CH][CH]2)C(C)C)SCC(=O)N[C]3[CH][CH][C]([CH][C]3C)N([O])[O] |
| SMILES | CCN1[C]([N][N][C]1[C@H](C(C)C)NC(=O)[C]1[CH][CH][C]([CH][CH]1)C)SCC(=O)N[C]1[CH][CH][C]([CH][C]1C)[N]([O])[O] |
| Gibbs energy | -1987.254805 |
| Thermal correction to Energy | 0.608694 |
| Thermal correction to Enthalpy | 0.609639 |
| Thermal correction to Gibbs energy | 0.498732 |
