Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | Cc1cc(c(c(c1)C)NS(=O)(=O)c2ccc(cc2)NS(=O)(=O)c3ccccc3[N+](=O)[O-])C |
Molar mass | 475.08718 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 10.01425 |
Number of basis functions | 530 |
Zero Point Vibrational Energy | 0.433952 |
InChI | InChI=1/C21H21N3O6S2/c1-14-12-15(2)21(16(3)13-14)23-31(27,28)18-10-8-17(9-11-18)22-32(29,30)20-7-5-4-6-19(20)24(25)26/h4-13,22-23H,1-3H3 |
Number of occupied orbitals | 124 |
Energy at 0K | -2214.298454 |
Input SMILES | Cc1cc(C)c(c(c1)C)NS(=O)(=O)c1ccc(cc1)NS(=O)(=O)c1ccccc1[N+](=O)[O-] |
Number of orbitals | 530 |
Number of virtual orbitals | 406 |
Standard InChI | InChI=1S/C21H21N3O6S2/c1-14-12-15(2)21(16(3)13-14)23-31(27,28)18-10-8-17(9-11-18)22-32(29,30)20-7-5-4-6-19(20)24(25)26/h4-13,22-23H,1-3H3 |
Total Energy | -2214.270241 |
Entropy | 3.110917D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -2214.269296 |
Standard InChI Key | InChIKey=RJSVIWBXQJLWKM-UHFFFAOYSA-N |
Final Isomeric SMILES | C[C]1[CH][C](C)[C](N[S](=O)(=O)[C]2[CH][CH][C]([CH][CH]2)N[S](=O)(=O)[C]3[CH][CH][CH][CH][C]3N([O])[O])[C](C)[CH]1 |
SMILES | C[C]1[CH][C]([C]([C]([CH]1)C)NS(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)NS(=O)(=O)[C]1[CH][CH][CH][CH][C]1[N]([O])[O])C |
Gibbs energy | -2214.362048 |
Thermal correction to Energy | 0.462166 |
Thermal correction to Enthalpy | 0.46311 |
Thermal correction to Gibbs energy | 0.370358 |