Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | c1ccc(cc1)C(C[NH+]2CCNC(=O)[C@H]2CC(=O)NCCc3c[nH]nc3)c4ccccc4 |
Molar mass | 432.23995 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 11.76284 |
Number of basis functions | 540 |
Zero Point Vibrational Energy | 0.569473 |
InChI | InChI=1/C25H30N5O2/c31-24(26-12-11-19-16-28-29-17-19)15-23-25(32)27-13-14-30(23)18-22(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,16-17,22-23,30H,11-15,18H2,(H,26,31)(H,27,32)(H,28,29)/t23-/m1/s1/f/h26-28H |
Number of occupied orbitals | 115 |
Energy at 0K | -1385.402081 |
Input SMILES | O=C(C[C@@H]1C(=O)NCC[NH+]1CC(c1ccccc1)c1ccccc1)NCCc1c[nH]nc1 |
Number of orbitals | 540 |
Number of virtual orbitals | 425 |
Standard InChI | InChI=1S/C25H30N5O2/c31-24(26-12-11-19-16-28-29-17-19)15-23-25(32)27-13-14-30(23)18-22(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,16-17,22-23,30H,11-15,18H2,(H,26,31)(H,27,32)(H,28,29)/t23-/m1/s1 |
Total Energy | -1385.375156 |
Entropy | 3.085729D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1385.374212 |
Standard InChI Key | InChIKey=DCDIHOUBHRJTQP-HSZRJFAPSA-N |
Final Isomeric SMILES | [O][C](C[C@H]1[NH](CCNC1=O)CC([C]2[CH][CH][CH][CH][CH]2)[C]3[CH][CH][CH][CH][CH]3)NCC[C]4[CH][N]N[CH]4 |
SMILES | O=C1NCC[NH]([C@@H]1C[C]([NH]CC[C]1[CH][NH][N][CH]1)[O])CC([C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 |
Gibbs energy | -1385.466213 |
Thermal correction to Energy | 0.596398 |
Thermal correction to Enthalpy | 0.597343 |
Thermal correction to Gibbs energy | 0.505341 |