| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc2=[NH+][C@@H]3[C@@H](NCCC3=c2c1)[C@@H]4C(=N[C@@H](N(C4=O)c5ccccc5OC)O)O |
| Molar mass | 437.1825 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.95601 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.503263 |
| InChI | InChI=1/C23H25N4O5/c1-31-12-7-8-15-14(11-12)13-9-10-24-20(19(13)25-15)18-21(28)26-23(30)27(22(18)29)16-5-3-4-6-17(16)32-2/h3-8,11,18-20,23-25,30H,9-10H2,1-2H3,(H,26,28)/t18-,19+,20+,23+/m1/s1/f/h28H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1476.916643 |
| Input SMILES | COc1ccc2=[NH+][C@H]3C(=c2c1)CCN[C@H]3[C@@H]1C(=N[C@@H](N(C1=O)c1ccccc1OC)O)O |
| Number of orbitals | 530 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C23H25N4O5/c1-31-12-7-8-15-14(11-12)13-9-10-24-20(19(13)25-15)18-21(28)26-23(30)27(22(18)29)16-5-3-4-6-17(16)32-2/h3-8,11,18-20,23-25,30H,9-10H2,1-2H3,(H,26,28)/t18-,19+,20+,23+/m1/s1 |
| Total Energy | -1476.89082 |
| Entropy | 2.788362D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1476.889876 |
| Standard InChI Key | InChIKey=CBMWVTWNSJYFSD-NVJIOZQYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1N2[C@@H](O)N=C(O)[C@@H]([C@@H]3NCCC4=C5C=C(OC)C=C[C]5N[C@H]34)C2=O |
| SMILES | CO[C]1[CH]=[CH][C]2[C](=C3CCN[C@H]([C@H]3[NH]2)[C@@H]2C(=N[C@@H](N(C2=O)[C]2[CH][CH][CH][CH][C]2OC)O)O)C=1 |
| Gibbs energy | -1476.973011 |
| Thermal correction to Energy | 0.529086 |
| Thermal correction to Enthalpy | 0.53003 |
| Thermal correction to Gibbs energy | 0.446895 |
