| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c2c(sc1n3cccc3C[NH2+]CC=C)C(=C(CC2)C[NH2+]CC=C)Sc4ccccc4 |
| Molar mass | 521.21707 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.01262 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.643207 |
| InChI | InChI=1/C29H35N3O2S2/c1-4-16-30-19-21-14-15-24-25(29(33)34-6-3)28(32-18-10-11-22(32)20-31-17-5-2)36-27(24)26(21)35-23-12-8-7-9-13-23/h4-5,7-13,18H,1-2,6,14-17,19-20,30-31H2,3H3 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2225.490879 |
| Input SMILES | C=CC[NH2+]CC1=C(Sc2ccccc2)c2c(CC1)c(c(s2)n1cccc1C[NH2+]CC=C)C(=O)OCC |
| Number of orbitals | 618 |
| Number of virtual orbitals | 480 |
| Standard InChI | InChI=1S/C29H35N3O2S2/c1-4-16-30-19-21-14-15-24-25(29(33)34-6-3)28(32-18-10-11-22(32)20-31-17-5-2)36-27(24)26(21)35-23-12-8-7-9-13-23/h4-5,7-13,18H,1-2,6,14-17,19-20,30-31H2,3H3 |
| Total Energy | -2225.456256 |
| Entropy | 3.642898D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2225.455312 |
| Standard InChI Key | InChIKey=GFZJUFHGMVUUDQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOC(=O)c1c2CCC(=C(Sc3ccccc3)c2sc1n4cccc4C[NH2]CC=C)C[NH2]CC=C |
| SMILES | C=CC[NH2]CC1=C(Sc2ccccc2)c2c(CC1)c(c(s2)n1cccc1C[NH2]CC=C)C(=O)OCC |
| Gibbs energy | -2225.563925 |
| Thermal correction to Energy | 0.67783 |
| Thermal correction to Enthalpy | 0.678774 |
| Thermal correction to Gibbs energy | 0.570161 |
