GENERAL INFO

Title: 000099741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -1193.96833681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0087 -4.5392 0.3653 4.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9477 -69.3240 -80.0770 -8.8096 -2.1255 -1.5757

JOB |

Energies

Energy Value Units
SCF Done: -1193.96834231 Eh
Zero-point correction 0.092325 Eh
Thermal correction to Energy 0.103256 Eh
Thermal correction to Enthalpy 0.104201 Eh
Thermal correction to Gibbs Free Energy 0.053505 Eh
Sum of electronic and zero-point Energies -1193.876017 Eh
Sum of electronic and thermal Energies -1193.865086 Eh
Sum of electronic and thermal Enthalpies -1193.864142 Eh
Sum of electronic and thermal Free Energies -1193.914837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7217 4.0738 -1.4811 4.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5445 -69.0448 -78.9760 -1.5855 3.2917 -3.6292

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