GENERAL INFO

Title: 000152074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -873.933428950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0487 -2.3096 0.0015 4.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9891 -119.6651 -83.7244 10.9273 0.0000 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -873.933449534 Eh
Zero-point correction 0.126011 Eh
Thermal correction to Energy 0.135077 Eh
Thermal correction to Enthalpy 0.136021 Eh
Thermal correction to Gibbs Free Energy 0.091348 Eh
Sum of electronic and zero-point Energies -873.807439 Eh
Sum of electronic and thermal Energies -873.798373 Eh
Sum of electronic and thermal Enthalpies -873.797428 Eh
Sum of electronic and thermal Free Energies -873.842102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7814 2.1168 0.0002 3.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1004 -85.5738 -83.7239 -13.5548 0.0021 -0.0002

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