| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCn1c(c(nc1SCCNC(=O)C2CCCCC2)c3ccc(cc3)OC)c4ccc(cc4)OC |
| Molar mass | 507.25556 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.56011 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.666396 |
| InChI | InChI=1/C29H37N3O3S/c1-4-19-32-27(22-12-16-25(35-3)17-13-22)26(21-10-14-24(34-2)15-11-21)31-29(32)36-20-18-30-28(33)23-8-6-5-7-9-23/h10-17,23H,4-9,18-20H2,1-3H3,(H,30,33)/f/h30H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1904.527263 |
| Input SMILES | CCCn1c(SCCNC(=O)C2CCCCC2)nc(c1c1ccc(cc1)OC)c1ccc(cc1)OC |
| Number of orbitals | 618 |
| Number of virtual orbitals | 482 |
| Standard InChI | InChI=1S/C29H37N3O3S/c1-4-19-32-27(22-12-16-25(35-3)17-13-22)26(21-10-14-24(34-2)15-11-21)31-29(32)36-20-18-30-28(33)23-8-6-5-7-9-23/h10-17,23H,4-9,18-20H2,1-3H3,(H,30,33) |
| Total Energy | -1904.492977 |
| Entropy | 3.690793D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1904.492033 |
| Standard InChI Key | InChIKey=LTMCCPRVHLCGNS-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCN1[C]([N]C(=C1[C]2[CH][CH][C]([CH][CH]2)OC)[C]3[CH][CH][C]([CH][CH]3)OC)SCCNC(=O)C4CCCCC4 |
| SMILES | CCC[N]1[C]([N][C](=C1[C]1[CH][CH][C]([CH][CH]1)OC)[C]1[CH][CH][C]([CH][CH]1)OC)SCCNC(=O)C1CCCCC1 |
| Gibbs energy | -1904.602074 |
| Thermal correction to Energy | 0.700682 |
| Thermal correction to Enthalpy | 0.701626 |
| Thermal correction to Gibbs energy | 0.591584 |
