| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C(N=C([C@H]1C(=O)C2=C(C(=O)N([C@H]2c3cccc(c3)OC)CCCn4cc[nH+]c4)[O-])C)C(=O)OC |
| Molar mass | 492.20088 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.13616 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.555649 |
| InChI | InChI=1/C26H32N4O6/c1-15-19(16(2)28-21(15)26(34)36-4)23(31)20-22(17-7-5-8-18(13-17)35-3)30(25(33)24(20)32)11-6-10-29-12-9-27-14-29/h5,7-9,12-13,19-20,22,24,27,32H,6,10-11,14H2,1-4H3/t19-,20+,22-,24+/m0/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1667.22774 |
| Input SMILES | COc1cccc(c1)[C@@H]1N(CCCn2cc[nH+]c2)C(=O)C(=C1C(=O)[C@@H]1C(=NC(=C1C)C(=O)OC)C)[O-] |
| Number of orbitals | 596 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C26H32N4O6/c1-15-19(16(2)28-21(15)26(34)36-4)23(31)20-22(17-7-5-8-18(13-17)35-3)30(25(33)24(20)32)11-6-10-29-12-9-27-14-29/h5,7-9,12-13,19-20,22,24,27,32H,6,10-11,14H2,1-4H3/t19-,20+,22-,24+/m0/s1 |
| Total Energy | -1667.195607 |
| Entropy | 3.350562D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1667.194663 |
| Standard InChI Key | InChIKey=XIWLVEMRJOTOIH-JXKFMYIUSA-N |
| Final Isomeric SMILES | COC(=O)C1=C(C)[C@@H](C(=N1)C)C(=O)[C@@H]2[C@@H](O)C(=O)N(CCCN3CNC=C3)[C@H]2c4cccc(OC)c4 |
| SMILES | COc1cccc(c1)[C@@H]1N(CCCN2CNC=C2)C(=O)[C@@H]([C@H]1C(=O)[C@@H]1C(=NC(=C1C)C(=O)OC)C)O |
| Gibbs energy | -1667.29456 |
| Thermal correction to Energy | 0.587782 |
| Thermal correction to Enthalpy | 0.588726 |
| Thermal correction to Gibbs energy | 0.488828 |
