| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@H](C(=O)C2=c3ccccc3=[NH+]C2)[NH2+]Cc4ccccc4CN5CCOCC5 |
| Molar mass | 441.24163 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.16252 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.588773 |
| InChI | InChI=1/C28H31N3O2/c32-28(25-19-29-26-13-7-6-12-24(25)26)27(21-8-2-1-3-9-21)30-18-22-10-4-5-11-23(22)20-31-14-16-33-17-15-31/h1-13,27,29H,14-20,30H2/t27-/m1/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1390.321688 |
| Input SMILES | O=C(C1=c2ccccc2=[NH+]C1)[C@@H](c1ccccc1)[NH2+]Cc1ccccc1CN1CCOCC1 |
| Number of orbitals | 557 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C28H31N3O2/c32-28(25-19-29-26-13-7-6-12-24(25)26)27(21-8-2-1-3-9-21)30-18-22-10-4-5-11-23(22)20-31-14-16-33-17-15-31/h1-13,27,29H,14-20,30H2/t27-/m1/s1 |
| Total Energy | -1390.294951 |
| Entropy | 3.041120D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1390.294007 |
| Standard InChI Key | InChIKey=CMTWXSSZWQKDQI-HHHXNRCGSA-N |
| Final Isomeric SMILES | O=C([C@H]([NH2]C[C]1[CH][CH][CH][CH][C]1CN2CCOCC2)[C]3[CH][CH][CH][CH][CH]3)C4=C5C=CC=C[C]5NC4 |
| SMILES | O=C([C@@H]([C]1[CH][CH][CH][CH][CH]1)[NH2]C[C]1[CH][CH][CH][CH][C]1CN1CCOCC1)C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1 |
| Gibbs energy | -1390.384678 |
| Thermal correction to Energy | 0.61551 |
| Thermal correction to Enthalpy | 0.616454 |
| Thermal correction to Gibbs energy | 0.525783 |
