| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)C(=O)C1=C(N=C2N([C@H]1c3ccccc3C)C(=CS2)/C=C(/N(C)Cc4ccccc4)\[O-])C |
| Molar mass | 501.23242 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.6439 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.61153 |
| InChI | InChI=1/C29H33N4O2S/c1-6-32(7-2)28(35)26-21(4)30-29-33(27(26)24-16-12-11-13-20(24)3)23(19-36-29)17-25(34)31(5)18-22-14-9-8-10-15-22/h8-17,19,27H,6-7,18H2,1-5H3/t27-/m0/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1881.81525 |
| Input SMILES | CCN(C(=O)C1=C(C)N=C2N([C@H]1c1ccccc1C)C(=CS2)/C=C(/N(Cc1ccccc1)C)\[O-])CC |
| Number of orbitals | 610 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C29H33N4O2S/c1-6-32(7-2)28(35)26-21(4)30-29-33(27(26)24-16-12-11-13-20(24)3)23(19-36-29)17-25(34)31(5)18-22-14-9-8-10-15-22/h8-17,19,27H,6-7,18H2,1-5H3/t27-/m0/s1 |
| Total Energy | -1881.781661 |
| Entropy | 3.495455D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1881.780717 |
| Standard InChI Key | InChIKey=MIRLFWWLESLWNO-MHZLTWQESA-N |
| Final Isomeric SMILES | CCN(CC)C(=O)C1=C(C)[N][C]2SC=C([CH][C]([O])N(C)C[C]3[CH][CH][CH][CH][CH]3)N2[C@H]1[C]4[CH][CH][CH][CH][C]4C |
| SMILES | CCN(C(=O)C1=[C]([N][C]2[N]([C@H]1[C]1[CH][CH][CH][CH][C]1C)[C](=CS2)[CH][C]([O])N(C[C]1[CH][CH][CH][CH][CH]1)C)C)CC |
| Gibbs energy | -1881.884934 |
| Thermal correction to Energy | 0.64512 |
| Thermal correction to Enthalpy | 0.646064 |
| Thermal correction to Gibbs energy | 0.541847 |
