GENERAL INFO

Title: 000089109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 5 O 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1518.43401268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7857 -8.3560 2.2310 10.4055

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1072 -126.1027 -140.5592 -0.1804 9.6450 3.1236

JOB |

Energies

Energy Value Units
SCF Done: -1518.43398358 Eh
Zero-point correction 0.358815 Eh
Thermal correction to Energy 0.382615 Eh
Thermal correction to Enthalpy 0.383559 Eh
Thermal correction to Gibbs Free Energy 0.303599 Eh
Sum of electronic and zero-point Energies -1518.075168 Eh
Sum of electronic and thermal Energies -1518.051369 Eh
Sum of electronic and thermal Enthalpies -1518.050425 Eh
Sum of electronic and thermal Free Energies -1518.130384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9859 -7.4263 2.1509 9.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8758 -128.4318 -143.0996 1.4081 5.8286 2.0215

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