GENERAL INFO

Title: 000058049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 2 O 2 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: -1009.71481251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9778 -0.6081 1.2358 4.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8042 -91.5326 -95.3186 0.7311 -0.5382 1.2906

JOB |

Energies

Energy Value Units
SCF Done: -1009.71483296 Eh
Zero-point correction 0.244273 Eh
Thermal correction to Energy 0.260478 Eh
Thermal correction to Enthalpy 0.261422 Eh
Thermal correction to Gibbs Free Energy 0.200500 Eh
Sum of electronic and zero-point Energies -1009.470560 Eh
Sum of electronic and thermal Energies -1009.454355 Eh
Sum of electronic and thermal Enthalpies -1009.453411 Eh
Sum of electronic and thermal Free Energies -1009.514332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7840 1.8261 -0.2539 4.2092

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6101 -94.1844 -91.6096 3.9789 -0.2016 1.4740

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