| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)[C@H]1CCc2c(sc3c2C(=N[C@@H](N3)c4ccc(o4)c5ccccc5[N+](=O)[O-])O)C1 |
| Molar mass | 451.15658 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.47738 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.494696 |
| InChI | InChI=1/C24H25N3O4S/c1-24(2,3)13-8-9-15-19(12-13)32-23-20(15)22(28)25-21(26-23)18-11-10-17(31-18)14-6-4-5-7-16(14)27(29)30/h4-7,10-11,13,21,26H,8-9,12H2,1-3H3,(H,25,28)/t13-,21-/m0/s1/f/h28H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1783.060946 |
| Input SMILES | OC1=N[C@@H](Nc2c1c1CC[C@@H](Cc1s2)C(C)(C)C)c1ccc(o1)c1ccccc1[N+](=O)[O-] |
| Number of orbitals | 534 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C24H25N3O4S/c1-24(2,3)13-8-9-15-19(12-13)32-23-20(15)22(28)25-21(26-23)18-11-10-17(31-18)14-6-4-5-7-16(14)27(29)30/h4-7,10-11,13,21,26H,8-9,12H2,1-3H3,(H,25,28)/t13-,21-/m0/s1 |
| Total Energy | -1783.03445 |
| Entropy | 2.915948D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1783.033506 |
| Standard InChI Key | InChIKey=YCDZDIQXEWXQDV-ZSEKCTLFSA-N |
| Final Isomeric SMILES | CC(C)(C)[C@H]1CCC2=C(C1)S[C]3N[C@H](N=C(O)[C]23)c4oc(cc4)[C]5[CH][CH][CH][CH][C]5N([O])[O] |
| SMILES | OC1=N[C@@H](N[C]2[C]1[C]1=C(S2)C[C@H](CC1)C(C)(C)C)C1=[CH][CH]=C(O1)[C]1[CH][CH][CH][CH][C]1[N]([O])[O] |
| Gibbs energy | -1783.120445 |
| Thermal correction to Energy | 0.521191 |
| Thermal correction to Enthalpy | 0.522136 |
| Thermal correction to Gibbs energy | 0.435196 |
