| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@]1(CN(C(=O)N1CC2(CCN(CC2)OC)C3CCCCC3)O)S(=O)(=O)c4ccccc4 |
| Molar mass | 465.22974 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.79822 |
| Number of basis functions | 554 |
| Zero Point Vibrational Energy | 0.619348 |
| InChI | InChI=1/C23H35N3O5S/c1-22(32(29,30)20-11-7-4-8-12-20)17-26(28)21(27)25(22)18-23(19-9-5-3-6-10-19)13-15-24(31-2)16-14-23/h4,7-8,11-12,19,28H,3,5-6,9-10,13-18H2,1-2H3/t22-/m0/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1825.691348 |
| Input SMILES | CON1CCC(CC1)(CN1C(=O)N(C[C@]1(C)S(=O)(=O)c1ccccc1)O)C1CCCCC1 |
| Number of orbitals | 554 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C23H35N3O5S/c1-22(32(29,30)20-11-7-4-8-12-20)17-26(28)21(27)25(22)18-23(19-9-5-3-6-10-19)13-15-24(31-2)16-14-23/h4,7-8,11-12,19,28H,3,5-6,9-10,13-18H2,1-2H3/t22-/m0/s1 |
| Total Energy | -1825.662694 |
| Entropy | 2.993124D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1825.66175 |
| Standard InChI Key | InChIKey=JSYSEFOHSOSLAV-QFIPXVFZSA-N |
| Final Isomeric SMILES | CON1CCC(CC1)(CN2C(=O)N(O)C[C@]2(C)[S]([O])([O])[C]3[CH][CH][CH][CH][CH]3)C4CCCCC4 |
| SMILES | CON1CCC(CC1)(CN1C(=O)N(C[C@]1(C)[S]([O])([O])[C]1[CH][CH][CH][CH][CH]1)O)C1CCCCC1 |
| Gibbs energy | -1825.75099 |
| Thermal correction to Energy | 0.648002 |
| Thermal correction to Enthalpy | 0.648946 |
| Thermal correction to Gibbs energy | 0.559706 |
