GENERAL INFO

Title: 000209330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 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: -1174.42469053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7065 -3.8798 -5.0198 7.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7584 -103.7749 -115.6855 -0.7092 -15.0816 4.2186

JOB |

Energies

Energy Value Units
SCF Done: -1174.42465213 Eh
Zero-point correction 0.202248 Eh
Thermal correction to Energy 0.218507 Eh
Thermal correction to Enthalpy 0.219451 Eh
Thermal correction to Gibbs Free Energy 0.154933 Eh
Sum of electronic and zero-point Energies -1174.222404 Eh
Sum of electronic and thermal Energies -1174.206146 Eh
Sum of electronic and thermal Enthalpies -1174.205201 Eh
Sum of electronic and thermal Free Energies -1174.269719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1711 -5.4933 -2.3449 7.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1507 -99.5887 -116.6315 -4.8416 -11.1736 -1.8867

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