GENERAL INFO

Title: 000140136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 O 2 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: -949.629050923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8600 0.2756 0.0004 5.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6035 -82.9147 -83.7568 -10.7898 -0.0010 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -949.629024619 Eh
Zero-point correction 0.140271 Eh
Thermal correction to Energy 0.152415 Eh
Thermal correction to Enthalpy 0.153360 Eh
Thermal correction to Gibbs Free Energy 0.100214 Eh
Sum of electronic and zero-point Energies -949.488753 Eh
Sum of electronic and thermal Energies -949.476609 Eh
Sum of electronic and thermal Enthalpies -949.475665 Eh
Sum of electronic and thermal Free Energies -949.528810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8002 -0.8784 0.0004 5.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4051 -85.1515 -83.7567 -9.8349 0.0006 0.0005

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