GENERAL INFO

Title: 000106117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 5 O 4 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: -1707.29153587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0551 1.1219 3.5275 12.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.7712 -186.3063 -178.2526 37.4341 -17.0103 9.4426

JOB |

Energies

Energy Value Units
SCF Done: -1707.29154606 Eh
Zero-point correction 0.375798 Eh
Thermal correction to Energy 0.405707 Eh
Thermal correction to Enthalpy 0.406652 Eh
Thermal correction to Gibbs Free Energy 0.311574 Eh
Sum of electronic and zero-point Energies -1706.915748 Eh
Sum of electronic and thermal Energies -1706.885839 Eh
Sum of electronic and thermal Enthalpies -1706.884894 Eh
Sum of electronic and thermal Free Energies -1706.979972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9959 1.1959 3.7025 12.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.6488 -185.9749 -177.3278 35.3947 -15.0163 8.6278

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