| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN(C[C@@H]1NN=C(O1)c2ccco2)C(=O)CCC3=c4ccccc4=[NH+][C@@H]3c5ccc(cc5)OC |
| Molar mass | 487.23453 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.83272 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.59836 |
| InChI | InChI=1/C28H31N4O4/c1-3-16-32(18-25-30-31-28(36-25)24-9-6-17-35-24)26(33)15-14-22-21-7-4-5-8-23(21)29-27(22)19-10-12-20(34-2)13-11-19/h4-13,17,25,27,29-30H,3,14-16,18H2,1-2H3/t25-,27-/m1/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1594.747517 |
| Input SMILES | CCCN(C(=O)CCC1=c2ccccc2=[NH+][C@@H]1c1ccc(cc1)OC)C[C@@H]1NN=C(O1)c1ccco1 |
| Number of orbitals | 602 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C28H31N4O4/c1-3-16-32(18-25-30-31-28(36-25)24-9-6-17-35-24)26(33)15-14-22-21-7-4-5-8-23(21)29-27(22)19-10-12-20(34-2)13-11-19/h4-13,17,25,27,29-30H,3,14-16,18H2,1-2H3/t25-,27-/m1/s1 |
| Total Energy | -1594.716556 |
| Entropy | 3.351870D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1594.715612 |
| Standard InChI Key | InChIKey=YQZJMWUEJLWXDX-XNMGPUDCSA-N |
| Final Isomeric SMILES | CCCN(C[C@@H]1NN=C(O1)c2occc2)C(=O)CCC3=C4C=CC=C[C]4N[C@@H]3[C]5[CH][CH][C]([CH][CH]5)OC |
| SMILES | CCC[N]([C](=O)CCC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH][C@@H]1[C]1[CH][CH][C]([CH][CH]1)OC)C[C@@H]1NN=C(O1)C1=[CH][CH]=CO1 |
| Gibbs energy | -1594.815548 |
| Thermal correction to Energy | 0.62932 |
| Thermal correction to Enthalpy | 0.630265 |
| Thermal correction to Gibbs energy | 0.530328 |
