GENERAL INFO

Title: 000060301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 3 S 2
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: -1577.39122864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8086 -2.5423 0.6089 5.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1935 -126.1414 -130.2982 -7.8833 -1.3546 0.8140

JOB |

Energies

Energy Value Units
SCF Done: -1577.39121269 Eh
Zero-point correction 0.215245 Eh
Thermal correction to Energy 0.231973 Eh
Thermal correction to Enthalpy 0.232917 Eh
Thermal correction to Gibbs Free Energy 0.167660 Eh
Sum of electronic and zero-point Energies -1577.175967 Eh
Sum of electronic and thermal Energies -1577.159240 Eh
Sum of electronic and thermal Enthalpies -1577.158295 Eh
Sum of electronic and thermal Free Energies -1577.223553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1323 -3.5880 -0.0426 5.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6474 -123.6696 -129.7462 8.3188 -2.0808 -1.7686

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