GENERAL INFO

Title: 000292180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O2S
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: -1240.42213758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1229 1.4686 0.9773 2.7602

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9527 -120.9888 -127.2445 -4.5379 -2.4768 1.4035

JOB |

Energies

Energy Value Units
SCF Done: -1240.42218872 Eh
Zero-point correction 0.327761 Eh
Thermal correction to Energy 0.347237 Eh
Thermal correction to Enthalpy 0.348181 Eh
Thermal correction to Gibbs Free Energy 0.278559 Eh
Sum of electronic and zero-point Energies -1240.094427 Eh
Sum of electronic and thermal Energies -1240.074952 Eh
Sum of electronic and thermal Enthalpies -1240.074008 Eh
Sum of electronic and thermal Free Energies -1240.143630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0712 1.5701 0.9306 2.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0265 -120.5886 -127.4356 -5.1571 -2.4072 1.1129

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