GENERAL INFO

Title: 000080525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 O 2 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: -1347.62668056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2405 2.3106 0.0570 2.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7538 -94.2874 -98.3258 -11.4691 0.0034 -0.0737

JOB |

Energies

Energy Value Units
SCF Done: -1347.62667743 Eh
Zero-point correction 0.141935 Eh
Thermal correction to Energy 0.154840 Eh
Thermal correction to Enthalpy 0.155784 Eh
Thermal correction to Gibbs Free Energy 0.099947 Eh
Sum of electronic and zero-point Energies -1347.484743 Eh
Sum of electronic and thermal Energies -1347.471837 Eh
Sum of electronic and thermal Enthalpies -1347.470893 Eh
Sum of electronic and thermal Free Energies -1347.526730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2063 2.3295 0.0017 2.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9052 -93.5175 -98.3238 -10.4381 -0.0003 0.0093

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