| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2nnc(o2)CN3C(=O)CCC3=O |
| Molar mass | 463.15256 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.56094 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.489048 |
| InChI | InChI=1/C20H25N5O6S/c1-3-11-24(12-4-2)32(29,30)15-7-5-14(6-8-15)19(28)21-20-23-22-16(31-20)13-25-17(26)9-10-18(25)27/h5-8H,3-4,9-13H2,1-2H3,(H,21,23,28)/f/h21H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1890.322823 |
| Input SMILES | CCCN(S(=O)(=O)c1ccc(cc1)C(=O)Nc1nnc(o1)CN1C(=O)CCC1=O)CCC |
| Number of orbitals | 534 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C20H25N5O6S/c1-3-11-24(12-4-2)32(29,30)15-7-5-14(6-8-15)19(28)21-20-23-22-16(31-20)13-25-17(26)9-10-18(25)27/h5-8H,3-4,9-13H2,1-2H3,(H,21,23,28) |
| Total Energy | -1890.29292 |
| Entropy | 3.354352D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1890.291976 |
| Standard InChI Key | InChIKey=BJDYCGCWUKRRGP-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCN(CCC)[S](=O)(=O)[C]1[CH][CH][C]([CH][CH]1)C(=O)Nc2oc(CN3C(=O)CCC3=O)nn2 |
| SMILES | CCCN(S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)C(=O)Nc1nnc(o1)CN1C(=O)CCC1=O)CCC |
| Gibbs energy | -1890.391986 |
| Thermal correction to Energy | 0.518951 |
| Thermal correction to Enthalpy | 0.519896 |
| Thermal correction to Gibbs energy | 0.419886 |
