GENERAL INFO

Title: 000124502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 2 O 2 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: -813.437056279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7969 -1.3500 -1.8557 2.9146

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1343 -67.4191 -57.4134 0.2823 -9.5180 -1.6149

JOB |

Energies

Energy Value Units
SCF Done: -813.437071248 Eh
Zero-point correction 0.103970 Eh
Thermal correction to Energy 0.114216 Eh
Thermal correction to Enthalpy 0.115160 Eh
Thermal correction to Gibbs Free Energy 0.066976 Eh
Sum of electronic and zero-point Energies -813.333101 Eh
Sum of electronic and thermal Energies -813.322856 Eh
Sum of electronic and thermal Enthalpies -813.321911 Eh
Sum of electronic and thermal Free Energies -813.370095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0315 -2.0209 0.5339 2.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2202 -66.9433 -60.8465 3.4090 -6.2947 -2.9039

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