GENERAL INFO

Title: 000041043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 2 O 3 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: -967.031867743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4062 -4.1295 -1.9662 4.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9027 -84.6391 -78.6853 -12.8567 -3.4696 2.1103

JOB |

Energies

Energy Value Units
SCF Done: -967.031860626 Eh
Zero-point correction 0.165370 Eh
Thermal correction to Energy 0.178507 Eh
Thermal correction to Enthalpy 0.179451 Eh
Thermal correction to Gibbs Free Energy 0.123525 Eh
Sum of electronic and zero-point Energies -966.866491 Eh
Sum of electronic and thermal Energies -966.853353 Eh
Sum of electronic and thermal Enthalpies -966.852409 Eh
Sum of electronic and thermal Free Energies -966.908336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2192 4.1940 -1.9551 4.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2119 -85.3444 -78.6124 -11.7619 4.0922 -2.1539

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