GENERAL INFO

Title: 000139902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 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: -798.289987682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4936 1.0127 0.8527 5.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1114 -56.2563 -67.5332 1.7523 2.1720 -0.1483

JOB |

Energies

Energy Value Units
SCF Done: -798.289986836 Eh
Zero-point correction 0.122738 Eh
Thermal correction to Energy 0.132612 Eh
Thermal correction to Enthalpy 0.133556 Eh
Thermal correction to Gibbs Free Energy 0.086096 Eh
Sum of electronic and zero-point Energies -798.167249 Eh
Sum of electronic and thermal Energies -798.157375 Eh
Sum of electronic and thermal Enthalpies -798.156431 Eh
Sum of electronic and thermal Free Energies -798.203891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2220 -2.0822 0.5718 5.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8352 -58.0463 -67.3519 5.5442 -1.2842 0.8127

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