GENERAL INFO

Title: 000140139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -874.500235728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8019 1.8079 0.0544 5.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2011 -76.4021 -78.4308 -2.8027 0.3165 0.0376

JOB |

Energies

Energy Value Units
SCF Done: -874.500202146 Eh
Zero-point correction 0.135624 Eh
Thermal correction to Energy 0.146151 Eh
Thermal correction to Enthalpy 0.147095 Eh
Thermal correction to Gibbs Free Energy 0.097535 Eh
Sum of electronic and zero-point Energies -874.364578 Eh
Sum of electronic and thermal Energies -874.354051 Eh
Sum of electronic and thermal Enthalpies -874.353107 Eh
Sum of electronic and thermal Free Energies -874.402667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5747 -2.3235 0.0668 5.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1423 -77.3690 -78.4289 -1.8887 -0.3453 -0.0614

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