GENERAL INFO

Title: 000214657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N2O3PS2
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: -1824.55662276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0214 -2.0583 -3.5690 4.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0068 -122.8007 -132.6698 9.1050 -6.3555 -2.4414

JOB |

Energies

Energy Value Units
SCF Done: -1824.55644833 Eh
Zero-point correction 0.260305 Eh
Thermal correction to Energy 0.281352 Eh
Thermal correction to Enthalpy 0.282296 Eh
Thermal correction to Gibbs Free Energy 0.207025 Eh
Sum of electronic and zero-point Energies -1824.296144 Eh
Sum of electronic and thermal Energies -1824.275097 Eh
Sum of electronic and thermal Enthalpies -1824.274152 Eh
Sum of electronic and thermal Free Energies -1824.349424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4614 -1.6238 3.6405 4.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4601 -127.8817 -127.9386 -9.4183 -5.6196 6.8264

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