GENERAL INFO

Title: 000270393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O2S2
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: -1403.91532240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3123 4.6452 -0.0247 4.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3558 -107.4380 -101.6786 4.2344 -0.0641 -0.0159

JOB |

Energies

Energy Value Units
SCF Done: -1403.91533561 Eh
Zero-point correction 0.178188 Eh
Thermal correction to Energy 0.192307 Eh
Thermal correction to Enthalpy 0.193252 Eh
Thermal correction to Gibbs Free Energy 0.135302 Eh
Sum of electronic and zero-point Energies -1403.737148 Eh
Sum of electronic and thermal Energies -1403.723028 Eh
Sum of electronic and thermal Enthalpies -1403.722084 Eh
Sum of electronic and thermal Free Energies -1403.780034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1802 -4.6807 0.0112 4.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7976 -107.7835 -101.6786 -2.2630 0.0541 -0.0401

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