| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCN1CC(=O)N2[C@H](C1=O)CC3=c4ccccc4=[NH+][C@@H]3[C@H]2c5cc(c(c(c5)OC)OC)OC |
| Molar mass | 492.24985 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.57423 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.634419 |
| InChI | InChI=1/C28H35N3O5/c1-5-6-9-12-30-16-24(32)31-21(28(30)33)15-19-18-10-7-8-11-20(18)29-25(19)26(31)17-13-22(34-2)27(36-4)23(14-17)35-3/h7-8,10-11,13-14,20-21,25-26,29H,5-6,9,12,15-16H2,1-4H3/t20-,21-,25-,26+/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1616.910534 |
| Input SMILES | CCCCCN1CC(=O)N2[C@H](C1=O)CC1=c3ccccc3=[NH+][C@@H]1[C@H]2c1cc(OC)c(c(c1)OC)OC |
| Number of orbitals | 608 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C28H35N3O5/c1-5-6-9-12-30-16-24(32)31-21(28(30)33)15-19-18-10-7-8-11-20(18)29-25(19)26(31)17-13-22(34-2)27(36-4)23(14-17)35-3/h7-8,10-11,13-14,20-21,25-26,29H,5-6,9,12,15-16H2,1-4H3/t20-,21-,25-,26+/m0/s1 |
| Total Energy | -1616.878043 |
| Entropy | 3.391514D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1616.877099 |
| Standard InChI Key | InChIKey=XNCFKISRWBAWMI-KZHJIPFUSA-N |
| Final Isomeric SMILES | CCCCCN1CC(=O)N2[C@@H](CC3=C4C=CC=C[C@@H]4N[C@@H]3[C@H]2c5cc(OC)c(OC)c(OC)c5)C1=O |
| SMILES | CCCCCN1CC(=O)N2[C@H](C1=O)CC1=C3C=CC=C[C@@H]3N[C@@H]1[C@H]2c1cc(OC)c(c(c1)OC)OC |
| Gibbs energy | -1616.978217 |
| Thermal correction to Energy | 0.66691 |
| Thermal correction to Enthalpy | 0.667854 |
| Thermal correction to Gibbs energy | 0.566736 |
