GENERAL INFO

Title: 000117256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -853.866041853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4662 5.6806 1.1075 5.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3232 -75.7823 -63.4913 1.7885 -2.2753 -1.5644

JOB |

Energies

Energy Value Units
SCF Done: -853.866005114 Eh
Zero-point correction 0.156414 Eh
Thermal correction to Energy 0.168014 Eh
Thermal correction to Enthalpy 0.168958 Eh
Thermal correction to Gibbs Free Energy 0.117151 Eh
Sum of electronic and zero-point Energies -853.709591 Eh
Sum of electronic and thermal Energies -853.697991 Eh
Sum of electronic and thermal Enthalpies -853.697047 Eh
Sum of electronic and thermal Free Energies -853.748854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0040 -5.8704 -0.4175 5.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5444 -76.7002 -63.5228 -1.7439 2.0920 -0.0616

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