GENERAL INFO

Title: 000229180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O4S
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: -1329.15460479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3692 2.1848 2.2038 6.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5071 -144.0403 -126.5880 15.1106 7.0037 -6.5600

JOB |

Energies

Energy Value Units
SCF Done: -1329.15458042 Eh
Zero-point correction 0.279766 Eh
Thermal correction to Energy 0.301982 Eh
Thermal correction to Enthalpy 0.302926 Eh
Thermal correction to Gibbs Free Energy 0.226278 Eh
Sum of electronic and zero-point Energies -1328.874815 Eh
Sum of electronic and thermal Energies -1328.852599 Eh
Sum of electronic and thermal Enthalpies -1328.851655 Eh
Sum of electronic and thermal Free Energies -1328.928303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5158 -1.8027 -2.1856 6.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3978 -144.3580 -127.7494 -14.1905 -7.3074 -8.0040

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