GENERAL INFO

Title: 000086845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 5 O 3 S 2
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: -1720.00659027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6130 7.8763 1.1301 9.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9082 -134.4012 -142.3314 28.6525 5.7738 -5.4603

JOB |

Energies

Energy Value Units
SCF Done: -1720.00660332 Eh
Zero-point correction 0.221915 Eh
Thermal correction to Energy 0.242644 Eh
Thermal correction to Enthalpy 0.243588 Eh
Thermal correction to Gibbs Free Energy 0.171611 Eh
Sum of electronic and zero-point Energies -1719.784688 Eh
Sum of electronic and thermal Energies -1719.763959 Eh
Sum of electronic and thermal Enthalpies -1719.763015 Eh
Sum of electronic and thermal Free Energies -1719.834993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2273 -8.1639 0.2829 9.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1415 -132.7471 -141.4042 32.5152 -2.7774 7.3736

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