GENERAL INFO

Title: 000173726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 3 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: -1200.01899275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1112 1.1781 -4.1024 4.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7970 -114.6321 -123.9000 9.4580 14.7814 -5.5241

JOB |

Energies

Energy Value Units
SCF Done: -1200.01898190 Eh
Zero-point correction 0.284073 Eh
Thermal correction to Energy 0.304710 Eh
Thermal correction to Enthalpy 0.305655 Eh
Thermal correction to Gibbs Free Energy 0.231530 Eh
Sum of electronic and zero-point Energies -1199.734909 Eh
Sum of electronic and thermal Energies -1199.714271 Eh
Sum of electronic and thermal Enthalpies -1199.713327 Eh
Sum of electronic and thermal Free Energies -1199.787452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8659 -0.2743 -4.3725 4.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1165 -119.6316 -116.6283 13.8520 11.8254 -6.9571

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