GENERAL INFO

Title: 000230327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N2O2S
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: -891.952781534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9651 -0.7652 -2.1895 3.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7247 -64.3101 -75.4856 6.2001 -3.1607 -1.3301

JOB |

Energies

Energy Value Units
SCF Done: -891.952769280 Eh
Zero-point correction 0.163000 Eh
Thermal correction to Energy 0.174382 Eh
Thermal correction to Enthalpy 0.175326 Eh
Thermal correction to Gibbs Free Energy 0.125169 Eh
Sum of electronic and zero-point Energies -891.789769 Eh
Sum of electronic and thermal Energies -891.778387 Eh
Sum of electronic and thermal Enthalpies -891.777443 Eh
Sum of electronic and thermal Free Energies -891.827600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8739 1.4511 1.9037 3.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0446 -63.7436 -74.1559 -4.5609 4.5893 -3.9504

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