GENERAL INFO

Title: 000215108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N3O2S
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: -985.199659933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7092 1.0949 2.2980 4.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5240 -86.2050 -83.8304 2.2674 10.4455 3.0070

JOB |

Energies

Energy Value Units
SCF Done: -985.199628267 Eh
Zero-point correction 0.182588 Eh
Thermal correction to Energy 0.196871 Eh
Thermal correction to Enthalpy 0.197816 Eh
Thermal correction to Gibbs Free Energy 0.138274 Eh
Sum of electronic and zero-point Energies -985.017041 Eh
Sum of electronic and thermal Energies -985.002757 Eh
Sum of electronic and thermal Enthalpies -985.001813 Eh
Sum of electronic and thermal Free Energies -985.061355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1316 1.4164 1.0772 4.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8253 -81.6522 -85.0381 5.7097 6.7964 4.4828

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