GENERAL INFO

Title: 000200740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 2 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: -1004.89177296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0298 4.3744 -0.0006 7.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5431 -100.4168 -79.8224 10.2265 -0.0130 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -1004.89176336 Eh
Zero-point correction 0.154653 Eh
Thermal correction to Energy 0.168061 Eh
Thermal correction to Enthalpy 0.169005 Eh
Thermal correction to Gibbs Free Energy 0.109516 Eh
Sum of electronic and zero-point Energies -1004.737110 Eh
Sum of electronic and thermal Energies -1004.723702 Eh
Sum of electronic and thermal Enthalpies -1004.722758 Eh
Sum of electronic and thermal Free Energies -1004.782247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8072 -4.6658 0.0021 7.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7850 -101.5797 -79.8217 8.5573 0.0076 0.0062

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