GENERAL INFO

Title: 000195832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 2 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: -776.248830707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2149 6.0082 2.5106 6.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8102 -58.6843 -66.6183 2.3056 7.8999 -2.8779

JOB |

Energies

Energy Value Units
SCF Done: -776.248828027 Eh
Zero-point correction 0.108011 Eh
Thermal correction to Energy 0.115847 Eh
Thermal correction to Enthalpy 0.116791 Eh
Thermal correction to Gibbs Free Energy 0.075202 Eh
Sum of electronic and zero-point Energies -776.140817 Eh
Sum of electronic and thermal Energies -776.132981 Eh
Sum of electronic and thermal Enthalpies -776.132037 Eh
Sum of electronic and thermal Free Energies -776.173626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4346 6.1327 -2.0515 6.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5311 -58.8361 -63.3742 -1.4186 8.1466 2.2921

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