GENERAL INFO

Title: 000095846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 4 O 4 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: -1383.50400095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3180 -3.5597 -2.1748 4.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6782 -131.2049 -131.7810 -10.7557 8.0561 9.6255

JOB |

Energies

Energy Value Units
SCF Done: -1383.50398451 Eh
Zero-point correction 0.282551 Eh
Thermal correction to Energy 0.303146 Eh
Thermal correction to Enthalpy 0.304091 Eh
Thermal correction to Gibbs Free Energy 0.230570 Eh
Sum of electronic and zero-point Energies -1383.221433 Eh
Sum of electronic and thermal Energies -1383.200838 Eh
Sum of electronic and thermal Enthalpies -1383.199894 Eh
Sum of electronic and thermal Free Energies -1383.273414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8123 -1.2577 -4.1113 4.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3189 -136.2168 -127.8486 -8.9725 9.1876 10.4636

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