GENERAL INFO

Title: 000051030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 3 O 1 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: -1219.35878636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4270 2.1015 0.9014 3.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0030 -121.2408 -131.1467 -15.7705 -1.1299 -3.0104

JOB |

Energies

Energy Value Units
SCF Done: -1219.35877701 Eh
Zero-point correction 0.317613 Eh
Thermal correction to Energy 0.335478 Eh
Thermal correction to Enthalpy 0.336422 Eh
Thermal correction to Gibbs Free Energy 0.270403 Eh
Sum of electronic and zero-point Energies -1219.041164 Eh
Sum of electronic and thermal Energies -1219.023299 Eh
Sum of electronic and thermal Enthalpies -1219.022355 Eh
Sum of electronic and thermal Free Energies -1219.088374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4331 -2.2764 0.1361 3.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6039 -124.5630 -128.2069 -15.3366 -4.1321 5.3132

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