GENERAL INFO

Title: 000100798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1046.36053292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2358 -0.8638 0.0433 3.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0697 -112.7978 -100.7391 -2.5796 0.3645 8.3053

JOB |

Energies

Energy Value Units
SCF Done: -1046.36051818 Eh
Zero-point correction 0.218704 Eh
Thermal correction to Energy 0.231991 Eh
Thermal correction to Enthalpy 0.232935 Eh
Thermal correction to Gibbs Free Energy 0.177824 Eh
Sum of electronic and zero-point Energies -1046.141814 Eh
Sum of electronic and thermal Energies -1046.128527 Eh
Sum of electronic and thermal Enthalpies -1046.127583 Eh
Sum of electronic and thermal Free Energies -1046.182694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2269 -0.8980 0.0556 3.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9099 -114.2713 -98.9145 3.4777 0.2949 -6.5715

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