GENERAL INFO

Title: 000051710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 5 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: -1632.45943459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6667 1.3270 4.9339 5.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4059 -166.9355 -177.7348 -11.1707 7.0079 1.8268

JOB |

Energies

Energy Value Units
SCF Done: -1632.45936334 Eh
Zero-point correction 0.381405 Eh
Thermal correction to Energy 0.407319 Eh
Thermal correction to Enthalpy 0.408264 Eh
Thermal correction to Gibbs Free Energy 0.323151 Eh
Sum of electronic and zero-point Energies -1632.077958 Eh
Sum of electronic and thermal Energies -1632.052044 Eh
Sum of electronic and thermal Enthalpies -1632.051100 Eh
Sum of electronic and thermal Free Energies -1632.136212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2219 -2.3520 -4.4180 5.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7096 -172.6510 -178.0124 7.6330 -7.2696 2.5204

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