GENERAL INFO

Title: 000248406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7N5O2S
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: -977.966932678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7253 0.0080 2.1779 2.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7318 -67.3131 -79.8289 0.4593 -11.0501 0.4465

JOB |

Energies

Energy Value Units
SCF Done: -977.966925853 Eh
Zero-point correction 0.131421 Eh
Thermal correction to Energy 0.142785 Eh
Thermal correction to Enthalpy 0.143729 Eh
Thermal correction to Gibbs Free Energy 0.094616 Eh
Sum of electronic and zero-point Energies -977.835505 Eh
Sum of electronic and thermal Energies -977.824141 Eh
Sum of electronic and thermal Enthalpies -977.823197 Eh
Sum of electronic and thermal Free Energies -977.872309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8048 0.0154 2.1498 2.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4462 -67.2987 -80.9505 0.0388 -10.3880 0.0162

Report data Creative Commons License
This HTML file Creative Commons License