| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)[C@H](CNC(=O)CCNc2ccc(cc2[N+](=O)[O-])S(=O)(=O)N)[NH+](C)C |
| Molar mass | 464.19677 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.49018 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.554407 |
| InChI | InChI=1/C21H30N5O5S/c1-4-15-5-7-16(8-6-15)20(25(2)3)14-24-21(27)11-12-23-18-10-9-17(32(22,30)31)13-19(18)26(28)29/h5-10,13,20,23,25H,4,11-12,14H2,1-3H3,(H,24,27)(H2,22,30,31)/t20-/m0/s1/f/h24H,22H2 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1855.835444 |
| Input SMILES | CCc1ccc(cc1)[C@@H]([NH+](C)C)CNC(=O)CCNc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N |
| Number of orbitals | 544 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C21H30N5O5S/c1-4-15-5-7-16(8-6-15)20(25(2)3)14-24-21(27)11-12-23-18-10-9-17(32(22,30)31)13-19(18)26(28)29/h5-10,13,20,23,25H,4,11-12,14H2,1-3H3,(H,24,27)(H2,22,30,31)/t20-/m0/s1 |
| Total Energy | -1855.804098 |
| Entropy | 3.452557D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1855.803154 |
| Standard InChI Key | InChIKey=NNDOWMDTZBTOEZ-FQEVSTJZSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]([CH][CH]1)[C@H](CNC(=O)CCN[C]2[CH][CH][C]([CH][C]2N([O])[O])[S](N)(=O)=O)[NH](C)C |
| SMILES | CC[C]1[CH][CH][C]([CH][CH]1)[C@@H]([NH](C)C)CNC(=O)CCN[C]1[CH][CH][C]([CH][C]1[N]([O])[O])S(=O)(=O)N |
| Gibbs energy | -1855.906092 |
| Thermal correction to Energy | 0.585754 |
| Thermal correction to Enthalpy | 0.586698 |
| Thermal correction to Gibbs energy | 0.48376 |
