| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCN(c1nc2ccc(cc2s1)C)C(=O)c3ccc(cc3)S(=O)(=O)N4CCCCCC4 |
| Molar mass | 529.23071 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.44854 |
| Number of basis functions | 622 |
| Zero Point Vibrational Energy | 0.666295 |
| InChI | InChI=1/C27H37N4O3S2/c1-4-29(5-2)18-19-31(27-28-24-15-10-21(3)20-25(24)35-27)26(32)22-11-13-23(14-12-22)36(33,34)30-16-8-6-7-9-17-30/h10-15,20,29H,4-9,16-19H2,1-3H3 |
| Number of occupied orbitals | 141 |
| Energy at 0K | -2280.471813 |
| Input SMILES | CC[NH+](CCN(C(=O)c1ccc(cc1)S(=O)(=O)N1CCCCCC1)c1nc2c(s1)cc(cc2)C)CC |
| Number of orbitals | 622 |
| Number of virtual orbitals | 481 |
| Standard InChI | InChI=1S/C27H37N4O3S2/c1-4-29(5-2)18-19-31(27-28-24-15-10-21(3)20-25(24)35-27)26(32)22-11-13-23(14-12-22)36(33,34)30-16-8-6-7-9-17-30/h10-15,20,29H,4-9,16-19H2,1-3H3 |
| Total Energy | -2280.438026 |
| Entropy | 3.623243D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2280.437081 |
| Standard InChI Key | InChIKey=DTNJHYYDCPOPLX-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[NH](CC)CCN(C(=O)[C]1[CH][CH][C]([CH][CH]1)[S](=O)(=O)N2CCCCCC2)C3=N[C]4[CH][CH][C](C)[CH][C]4S3 |
| SMILES | CC[NH](CCN(C(=O)[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N1CCCCCC1)[C]1=N[C]2[C]([CH][C]([CH][CH]2)C)S1)CC |
| Gibbs energy | -2280.545108 |
| Thermal correction to Energy | 0.700082 |
| Thermal correction to Enthalpy | 0.701026 |
| Thermal correction to Gibbs energy | 0.592999 |
