GENERAL INFO

Title: 000005326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 4 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: -1267.75446650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8532 7.7630 0.0684 7.8101

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9155 -118.3191 -117.9435 22.0096 -7.6124 -7.3636

JOB |

Energies

Energy Value Units
SCF Done: -1267.75442034 Eh
Zero-point correction 0.224769 Eh
Thermal correction to Energy 0.243378 Eh
Thermal correction to Enthalpy 0.244323 Eh
Thermal correction to Gibbs Free Energy 0.176017 Eh
Sum of electronic and zero-point Energies -1267.529651 Eh
Sum of electronic and thermal Energies -1267.511042 Eh
Sum of electronic and thermal Enthalpies -1267.510098 Eh
Sum of electronic and thermal Free Energies -1267.578403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2479 -7.3071 -2.7464 7.8101

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6616 -119.0003 -123.3160 -17.9555 -4.0498 -5.7293

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