| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOC(=O)c1ccc(cc1)NC(=O)C[NH+]2CCNC(=O)[C@@H]2c3c(nn(c3C)c4ccccc4)C |
| Molar mass | 490.24543 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.23304 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.610719 |
| InChI | InChI=1/C27H32N5O4/c1-4-16-36-27(35)20-10-12-21(13-11-20)29-23(33)17-31-15-14-28-26(34)25(31)24-18(2)30-32(19(24)3)22-8-6-5-7-9-22/h5-13,25,31H,4,14-17H2,1-3H3,(H,28,34)(H,29,33)/t25-/m0/s1/f/h28-29H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1612.007414 |
| Input SMILES | CCCOC(=O)c1ccc(cc1)NC(=O)C[NH+]1CCNC(=O)[C@@H]1c1c(C)nn(c1C)c1ccccc1 |
| Number of orbitals | 604 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C27H32N5O4/c1-4-16-36-27(35)20-10-12-21(13-11-20)29-23(33)17-31-15-14-28-26(34)25(31)24-18(2)30-32(19(24)3)22-8-6-5-7-9-22/h5-13,25,31H,4,14-17H2,1-3H3,(H,28,34)(H,29,33)/t25-/m0/s1 |
| Total Energy | -1611.974843 |
| Entropy | 3.520778D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1611.973899 |
| Standard InChI Key | InChIKey=RIDPWHKMYCKFKU-VWLOTQADSA-N |
| Final Isomeric SMILES | CCCOC(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=O)C[NH]2CCNC(=O)[C@@H]2[C]3[C](C)[N]N([C]4[CH][CH][CH][CH][CH]4)[C]3C |
| SMILES | CCCOC(=O)[C]1[CH][CH][C]([CH][CH]1)[NH][C](=O)C[NH]1CCNC(=O)[C@@H]1[C]1[C]([N][N@@]([C]1C)[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1612.078871 |
| Thermal correction to Energy | 0.64329 |
| Thermal correction to Enthalpy | 0.644234 |
| Thermal correction to Gibbs energy | 0.539262 |
