GENERAL INFO

Title: 000004109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1509
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: -853.858053704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1971 3.1297 0.1160 3.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9059 -63.6704 -68.1064 -8.5708 -0.4016 -0.1442

JOB |

Energies

Energy Value Units
SCF Done: -853.858049173 Eh
Zero-point correction 0.152430 Eh
Thermal correction to Energy 0.164807 Eh
Thermal correction to Enthalpy 0.165752 Eh
Thermal correction to Gibbs Free Energy 0.112666 Eh
Sum of electronic and zero-point Energies -853.705619 Eh
Sum of electronic and thermal Energies -853.693242 Eh
Sum of electronic and thermal Enthalpies -853.692298 Eh
Sum of electronic and thermal Free Energies -853.745383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2177 3.1239 0.0023 3.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0141 -63.7841 -68.0941 9.5120 -0.0465 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License