| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccn2c(c1)[nH+]c(c2NC3CCCCC3)c4ccccc4OC(=O)Cc5cccs5 |
| Molar mass | 446.19022 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.20473 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.535126 |
| InChI | InChI=1/C26H28N3O2S/c1-18-13-14-29-23(16-18)28-25(26(29)27-19-8-3-2-4-9-19)21-11-5-6-12-22(21)31-24(30)17-20-10-7-15-32-20/h5-7,10-16,19,27-28H,2-4,8-9,17H2,1H3 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1710.777952 |
| Input SMILES | O=C(Oc1ccccc1c1[nH+]c2n(c1NC1CCCCC1)ccc(c2)C)Cc1cccs1 |
| Number of orbitals | 540 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C26H28N3O2S/c1-18-13-14-29-23(16-18)28-25(26(29)27-19-8-3-2-4-9-19)21-11-5-6-12-22(21)31-24(30)17-20-10-7-15-32-20/h5-7,10-16,19,27-28H,2-4,8-9,17H2,1H3 |
| Total Energy | -1710.751217 |
| Entropy | 3.005802D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1710.750273 |
| Standard InChI Key | InChIKey=QESUAIZNSDRWRE-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1=C[C]2NC(=C(NC3CCCCC3)N2C=C1)[C]4[CH][CH][CH][CH][C]4OC(=O)Cc5sccc5 |
| SMILES | O=C(O[C]1[CH][CH][CH][CH][C]1C1=C(NC2CCCCC2)N2[C]([NH]1)[CH]=[C]([CH]=C2)C)CC1=[CH][CH]=CS1 |
| Gibbs energy | -1710.839891 |
| Thermal correction to Energy | 0.561861 |
| Thermal correction to Enthalpy | 0.562805 |
| Thermal correction to Gibbs energy | 0.473187 |
