GENERAL INFO

Title: 000231719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N4O3S
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: -1231.09713491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6274 5.1719 -0.6749 5.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2710 -106.8435 -117.6305 -4.0207 -7.2015 -1.6159

JOB |

Energies

Energy Value Units
SCF Done: -1231.09710810 Eh
Zero-point correction 0.244301 Eh
Thermal correction to Energy 0.263186 Eh
Thermal correction to Enthalpy 0.264131 Eh
Thermal correction to Gibbs Free Energy 0.195422 Eh
Sum of electronic and zero-point Energies -1230.852807 Eh
Sum of electronic and thermal Energies -1230.833922 Eh
Sum of electronic and thermal Enthalpies -1230.832978 Eh
Sum of electronic and thermal Free Energies -1230.901687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9048 5.0194 -0.6901 5.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4442 -107.6616 -118.7592 -6.1907 -5.5191 -1.6338

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