GENERAL INFO

Title: 000264065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NOS
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1182.52591349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4070 2.0170 -2.3867 3.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1223 -117.9690 -126.2206 -7.8004 6.8943 -1.0481

JOB |

Energies

Energy Value Units
SCF Done: -1182.52589045 Eh
Zero-point correction 0.249977 Eh
Thermal correction to Energy 0.265750 Eh
Thermal correction to Enthalpy 0.266694 Eh
Thermal correction to Gibbs Free Energy 0.204344 Eh
Sum of electronic and zero-point Energies -1182.275913 Eh
Sum of electronic and thermal Energies -1182.260141 Eh
Sum of electronic and thermal Enthalpies -1182.259197 Eh
Sum of electronic and thermal Free Energies -1182.321547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4817 2.5320 -1.8127 3.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5576 -117.5970 -125.3800 -8.7698 6.8606 0.1926

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