| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCn1c2ccc(cc2nc1SCC(=O)NC3CC([NH2+]C(C3)(C)C)(C)C)S(=O)(=O)N |
| Molar mass | 482.22596 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.29208 |
| Number of basis functions | 560 |
| Zero Point Vibrational Energy | 0.624952 |
| InChI | InChI=1/C22H36N5O3S2/c1-6-7-10-27-18-9-8-16(32(23,29)30)11-17(18)25-20(27)31-14-19(28)24-15-12-21(2,3)26-22(4,5)13-15/h8-9,11,15H,6-7,10,12-14,26H2,1-5H3,(H,24,28)(H2,23,29,30)/f/h24H,23H2 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2145.065132 |
| Input SMILES | CCCCn1c(SCC(=O)NC2CC(C)(C)[NH2+]C(C2)(C)C)nc2c1ccc(c2)S(=O)(=O)N |
| Number of orbitals | 560 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C22H36N5O3S2/c1-6-7-10-27-18-9-8-16(32(23,29)30)11-17(18)25-20(27)31-14-19(28)24-15-12-21(2,3)26-22(4,5)13-15/h8-9,11,15H,6-7,10,12-14,26H2,1-5H3,(H,24,28)(H2,23,29,30) |
| Total Energy | -2145.032534 |
| Entropy | 3.439577D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2145.03159 |
| Standard InChI Key | InChIKey=DKARTMQCSBJOQS-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCCN1[C]2[CH][CH][C]([CH][C]2[N][C]1SCC(=O)NC3CC(C)(C)[NH2]C(C)(C)C3)[S](N)(=O)=O |
| SMILES | CCCCN1[C]([N][C]2[C]1[CH][CH][C]([CH]2)S(=O)(=O)N)SCC(=O)NC1CC(C)(C)[NH2]C(C1)(C)C |
| Gibbs energy | -2145.134141 |
| Thermal correction to Energy | 0.65755 |
| Thermal correction to Enthalpy | 0.658494 |
| Thermal correction to Gibbs energy | 0.555943 |
