| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1ccc(cc1)[C@H](C(=O)NCc2ccco2)N(CCOC)C(=O)Cn3c4ccccc4nn3 |
| Molar mass | 489.2376 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.5476 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.596117 |
| InChI | InChI=1/C27H31N5O4/c1-19(2)20-10-12-21(13-11-20)26(27(34)28-17-22-7-6-15-36-22)31(14-16-35-3)25(33)18-32-24-9-5-4-8-23(24)29-30-32/h4-13,15,19,26H,14,16-18H2,1-3H3,(H,28,34)/t26-/m1/s1/f/h28H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1611.544284 |
| Input SMILES | COCCN([C@H](c1ccc(cc1)C(C)C)C(=O)NCc1ccco1)C(=O)Cn1nnc2c1cccc2 |
| Number of orbitals | 602 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C27H31N5O4/c1-19(2)20-10-12-21(13-11-20)26(27(34)28-17-22-7-6-15-36-22)31(14-16-35-3)25(33)18-32-24-9-5-4-8-23(24)29-30-32/h4-13,15,19,26H,14,16-18H2,1-3H3,(H,28,34)/t26-/m1/s1 |
| Total Energy | -1611.512268 |
| Entropy | 3.520007D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1611.511324 |
| Standard InChI Key | InChIKey=GDKDTIHQTSPYRK-AREMUKBSSA-N |
| Final Isomeric SMILES | COCCN([C@H]([C]1[CH][CH][C]([CH][CH]1)C(C)C)C(=O)NCc2occc2)C(=O)CN3[N][N][C]4[CH][CH][CH][CH][C]34 |
| SMILES | COCCN([C@H]([C]1[CH][CH][C]([CH][CH]1)C(C)C)[C]([NH]CC1=[CH][CH]=CO1)=O)C(=O)C[N]1[N][N][C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -1611.616273 |
| Thermal correction to Energy | 0.628133 |
| Thermal correction to Enthalpy | 0.629078 |
| Thermal correction to Gibbs energy | 0.524129 |
